<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <array dataType="xsd:double" dictRef="cc:force" size="60">-0.000000 0.000000 0.000000 0.000000 -0.033044 -0.043660 -0.000000 0.033044 0.043660 0.000000 0.035295 -0.085221 0.000000 -0.035295 0.085221 -0.000000 -0.000000 0.000000 -0.000000 -0.033044 -0.043660 0.000000 0.033044 0.043660 0.000000 0.035295 -0.085221 -0.000000 -0.035295 0.085221 0.000000 -0.000000 0.000000 0.000000 -0.049151 -0.087793 0.000000 0.049151 0.087793 -0.000000 0.045177 -0.076388 -0.000000 -0.045177 0.076388 0.000000 0.000000 0.000000 -0.000000 -0.049151 -0.087793 -0.000000 0.049151 0.087793 -0.000000 0.045177 -0.076388 -0.000000 -0.045177 0.076388</array>
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-02-13T00:13:31.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">13.241363356</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.449096602</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">7.673286652516798</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">123.21</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="In"
                        id="a1"
                        x3="2.2245483"
                        xFract="0.0000"
                        y3="-2.10110616"
                        yFract="0.5000"
                        z3="-3.21016898"
                        zFract="0.5000"/>
                  <atom elementType="In"
                        id="a2"
                        x3="0.0000"
                        xFract="0.14886943"
                        y3="-1.57377278"
                        yFract="0.0000"
                        z3="-5.4162287"
                        zFract="0.84360492"/>
                  <atom elementType="In"
                        id="a3"
                        x3="0.0000"
                        xFract="0.85113057"
                        y3="10.61292381"
                        yFract="0.0000"
                        z3="-1.00410927"
                        zFract="0.15639508"/>
                  <atom elementType="In"
                        id="a4"
                        x3="0.0000"
                        xFract="0.37117464"
                        y3="1.73572308"
                        yFract="0.0000"
                        z3="-4.85723253"
                        zFract="0.75653845"/>
                  <atom elementType="In"
                        id="a5"
                        x3="0.0000"
                        xFract="0.62882536"
                        y3="7.30342795"
                        yFract="0.0000"
                        z3="-1.56310543"
                        zFract="0.24346155"/>
                  <atom elementType="In"
                        id="a6"
                        x3="0.0000"
                        xFract="0.5000"
                        y3="4.51957551"
                        yFract="0.0000"
                        z3="-3.21016898"
                        zFract="0.5000"/>
                  <atom elementType="In"
                        id="a7"
                        x3="2.2245483"
                        xFract="0.64886943"
                        y3="5.0469089"
                        yFract="0.5000"
                        z3="-5.4162287"
                        zFract="0.84360492"/>
                  <atom elementType="In"
                        id="a8"
                        x3="2.2245483"
                        xFract="0.35113057"
                        y3="3.99224213"
                        yFract="0.5000"
                        z3="-1.00410927"
                        zFract="0.15639508"/>
                  <atom elementType="In"
                        id="a9"
                        x3="2.2245483"
                        xFract="0.87117464"
                        y3="8.35640475"
                        yFract="0.5000"
                        z3="-4.85723253"
                        zFract="0.75653845"/>
                  <atom elementType="In"
                        id="a10"
                        x3="2.2245483"
                        xFract="0.12882536"
                        y3="0.68274627"
                        yFract="0.5000"
                        z3="-1.56310543"
                        zFract="0.24346155"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="2.2245483"
                        xFract="0.75949946"
                        y3="8.95981167"
                        yFract="0.5000"
                        z3="-1.67604316"
                        zFract="0.26105217"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.2245483"
                        xFract="0.24050054"
                        y3="0.07933936"
                        yFract="0.5000"
                        z3="-4.74429481"
                        zFract="0.73894783"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="0.0000"
                        xFract="0.10840428"
                        y3="-0.41586435"
                        yFract="0.0000"
                        z3="-2.82848015"
                        zFract="0.44055004"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="0.0000"
                        xFract="0.89159572"
                        y3="9.45501538"
                        yFract="0.0000"
                        z3="-3.59185782"
                        zFract="0.55944996"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="2.2245483"
                        xFract="0.5000"
                        y3="6.62068168"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="0.0000"
                        xFract="0.25949946"
                        y3="2.33912999"
                        yFract="0.0000"
                        z3="-1.67604316"
                        zFract="0.26105217"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="0.0000"
                        xFract="0.74050054"
                        y3="6.70002104"
                        yFract="0.0000"
                        z3="-4.74429481"
                        zFract="0.73894783"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="2.2245483"
                        xFract="0.60840428"
                        y3="6.20481733"
                        yFract="0.5000"
                        z3="-2.82848015"
                        zFract="0.44055004"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.2245483"
                        xFract="0.39159572"
                        y3="2.8343337"
                        yFract="0.5000"
                        z3="-3.59185782"
                        zFract="0.55944996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="In10Pt10">
                  <atomArray count="10 10" elementType="In Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3098.96</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">700</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">230.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE In_d 06Sep2000|PAW_PBE Pt 04Feb2005</array>
                  <array dictRef="cc:atomType" size="2">In Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">114.82195 .08</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">13.00 10.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">10 10</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">13.380182023427968</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.49685983989641</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">7.728168816044561</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">123.36</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="In"
                        id="a1"
                        x3="2.24842992"
                        xFract="0.0000"
                        y3="-2.12401604"
                        yFract="0.5000"
                        z3="-3.22795665"
                        zFract="0.5000"/>
                  <atom elementType="In"
                        id="a2"
                        x3="0.0000"
                        xFract="0.14849248"
                        y3="-1.59893061"
                        yFract="0.0000"
                        z3="-5.44892914"
                        zFract="0.84410543"/>
                  <atom elementType="In"
                        id="a3"
                        x3="0.0000"
                        xFract="0.85150752"
                        y3="10.73108004"
                        yFract="0.0000"
                        z3="-1.00333202"
                        zFract="0.15589457"/>
                  <atom elementType="In"
                        id="a4"
                        x3="0.0000"
                        xFract="0.37147861"
                        y3="1.75342367"
                        yFract="0.0000"
                        z3="-4.88769556"
                        zFract="0.75729831"/>
                  <atom elementType="In"
                        id="a5"
                        x3="0.0000"
                        xFract="0.62852139"
                        y3="7.37872576"
                        yFract="0.0000"
                        z3="-1.5645656"
                        zFract="0.24270169"/>
                  <atom elementType="In"
                        id="a6"
                        x3="0.0000"
                        xFract="0.5000"
                        y3="4.56607472"
                        yFract="0.0000"
                        z3="-3.22613058"
                        zFract="0.5000"/>
                  <atom elementType="In"
                        id="a7"
                        x3="2.24842992"
                        xFract="0.64849248"
                        y3="5.09116015"
                        yFract="0.5000"
                        z3="-5.44710307"
                        zFract="0.84410543"/>
                  <atom elementType="In"
                        id="a8"
                        x3="2.24842992"
                        xFract="0.35150752"
                        y3="4.04098928"
                        yFract="0.5000"
                        z3="-1.00515809"
                        zFract="0.15589457"/>
                  <atom elementType="In"
                        id="a9"
                        x3="2.24842992"
                        xFract="0.87147861"
                        y3="8.44351444"
                        yFract="0.5000"
                        z3="-4.88586949"
                        zFract="0.75729831"/>
                  <atom elementType="In"
                        id="a10"
                        x3="2.24842992"
                        xFract="0.12852139"
                        y3="0.688635"
                        yFract="0.5000"
                        z3="-1.56639167"
                        zFract="0.24270169"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="2.24842992"
                        xFract="0.75963932"
                        y3="9.04758179"
                        yFract="0.5000"
                        z3="-1.69406358"
                        zFract="0.26283468"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.24842992"
                        xFract="0.24036068"
                        y3="0.08456765"
                        yFract="0.5000"
                        z3="-4.75819758"
                        zFract="0.73716532"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="0.0000"
                        xFract="0.1093357"
                        y3="-0.41422091"
                        yFract="0.0000"
                        z3="-2.85238834"
                        zFract="0.44188754"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="0.0000"
                        xFract="0.8906643"
                        y3="9.54637034"
                        yFract="0.0000"
                        z3="-3.59987283"
                        zFract="0.55811246"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="2.24842992"
                        xFract="0.5000"
                        y3="6.69009076"
                        yFract="0.5000"
                        z3="0.00182607"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="0.0000"
                        xFract="0.25963932"
                        y3="2.35749103"
                        yFract="0.0000"
                        z3="-1.69588965"
                        zFract="0.26283468"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="0.0000"
                        xFract="0.74036068"
                        y3="6.77465841"
                        yFract="0.0000"
                        z3="-4.75637151"
                        zFract="0.73716532"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="2.24842992"
                        xFract="0.6093357"
                        y3="6.27586985"
                        yFract="0.5000"
                        z3="-2.85056227"
                        zFract="0.44188754"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="2.24842992"
                        xFract="0.3906643"
                        y3="2.85627958"
                        yFract="0.5000"
                        z3="-3.6016989"
                        zFract="0.55811246"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="In10Pt10">
                  <atomArray count="10 10" elementType="In Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3098.96</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
